REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2p0e_1_A DATA FIRST_RESID -4 DATA SEQUENCE VPRGSKTFII GISGVTNSGK TTLAKNLQKH LPNCSVISQD DFFKPESEIE DATA SEQUENCE TDKNGFLQYD VLEALNXEKX XSAISCWXES ARHSVVSTDQ XXXEEIPILI DATA SEQUENCE IEGFLLFNYK PLDTIWNRSY FLTIPYEECK RRRSTRVYQP PDSPGYFDGH DATA SEQUENCE VWPXYLKYRQ EXQDITWEVV YLDGTKSEED LFLQVYEDLI QEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -4 V HA 0.000 nan 4.120 nan 0.000 0.244 -4 V C 0.000 176.091 176.094 -0.005 0.000 1.182 -4 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 -4 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 -3 P HA 0.357 nan 4.420 nan 0.000 0.265 -3 P C -0.145 177.147 177.300 -0.013 0.000 1.193 -3 P CA 0.027 63.121 63.100 -0.010 0.000 0.765 -3 P CB 0.554 32.246 31.700 -0.013 0.000 0.823 -2 R N 0.941 121.433 120.500 -0.013 0.000 2.553 -2 R HA 0.589 4.922 4.340 -0.011 0.000 0.263 -2 R C 1.108 177.389 176.300 -0.031 0.000 1.066 -2 R CA 0.052 56.142 56.100 -0.016 0.000 1.135 -2 R CB 0.709 31.004 30.300 -0.008 0.000 1.148 -2 R HN 0.750 nan 8.270 nan 0.000 0.558 -1 G N -0.646 108.129 108.800 -0.040 0.000 2.284 -1 G HA2 -0.295 3.658 3.960 -0.011 0.000 0.201 -1 G HA3 -0.295 3.658 3.960 -0.011 0.000 0.201 -1 G C 0.717 175.557 174.900 -0.101 0.000 0.998 -1 G CA 0.340 45.395 45.100 -0.075 0.000 0.651 -1 G HN 0.604 nan 8.290 nan 0.000 0.489 0 S N -0.196 115.460 115.700 -0.072 0.000 2.503 0 S HA 0.372 4.835 4.470 -0.011 0.000 0.215 0 S C 0.874 175.446 174.600 -0.046 0.000 1.003 0 S CA 0.526 58.680 58.200 -0.076 0.000 0.910 0 S CB 0.311 63.475 63.200 -0.060 0.000 0.790 0 S HN 0.456 nan 8.310 nan 0.000 0.514 1 K N 2.424 122.813 120.400 -0.017 0.000 2.326 1 K HA 0.379 4.692 4.320 -0.011 0.000 0.275 1 K C -0.140 176.497 176.600 0.062 0.000 1.018 1 K CA 0.325 56.626 56.287 0.024 0.000 0.962 1 K CB 0.865 33.389 32.500 0.041 0.000 0.953 1 K HN 0.532 nan 8.250 nan 0.000 0.475 2 T N -1.099 113.525 114.554 0.116 0.000 2.864 2 T HA 0.525 4.868 4.350 -0.011 0.000 0.299 2 T C -1.224 173.634 174.700 0.265 0.000 1.166 2 T CA -0.843 61.403 62.100 0.242 0.000 1.007 2 T CB 0.903 69.975 68.868 0.340 0.000 1.219 2 T HN 0.415 nan 8.240 nan 0.000 0.506 3 F N 1.451 121.512 119.950 0.185 0.000 2.499 3 F HA 0.713 5.233 4.527 -0.012 0.000 0.333 3 F C -1.177 174.677 175.800 0.089 0.000 1.138 3 F CA -1.211 56.857 58.000 0.113 0.000 0.945 3 F CB 0.998 40.059 39.000 0.102 0.000 1.181 3 F HN 0.555 nan 8.300 nan 0.000 0.435 4 I N 7.711 128.164 120.570 -0.194 0.000 2.389 4 I HA 0.397 4.560 4.170 -0.011 0.000 0.288 4 I C -0.742 175.382 176.117 0.012 0.000 0.999 4 I CA -0.693 60.556 61.300 -0.086 0.000 1.129 4 I CB 1.800 39.697 38.000 -0.172 0.000 1.288 4 I HN 0.444 nan 8.210 nan 0.000 0.444 5 I N 4.941 125.649 120.570 0.231 0.000 2.377 5 I HA 0.459 4.623 4.170 -0.011 0.000 0.293 5 I C 0.616 176.990 176.117 0.430 0.000 0.987 5 I CA -0.347 61.167 61.300 0.357 0.000 1.185 5 I CB 1.893 40.145 38.000 0.420 0.000 1.341 5 I HN 0.589 nan 8.210 nan 0.000 0.455 6 G N 6.882 115.920 108.800 0.396 0.000 2.343 6 G HA2 0.722 4.676 3.960 -0.011 0.000 0.319 6 G HA3 0.722 4.676 3.960 -0.011 0.000 0.319 6 G C -0.676 174.363 174.900 0.231 0.000 1.126 6 G CA -0.379 44.793 45.100 0.121 0.000 0.889 6 G HN 0.508 nan 8.290 nan 0.000 0.457 7 I N 2.232 122.862 120.570 0.100 0.000 2.420 7 I HA 0.296 4.459 4.170 -0.011 0.000 0.282 7 I C 0.258 176.274 176.117 -0.167 0.000 1.019 7 I CA -0.317 61.038 61.300 0.092 0.000 1.130 7 I CB 1.662 39.733 38.000 0.119 0.000 1.262 7 I HN 0.473 nan 8.210 nan 0.000 0.454 8 S N 3.851 119.347 115.700 -0.340 0.000 2.801 8 S HA 1.012 5.476 4.470 -0.011 0.000 0.312 8 S C -0.245 173.929 174.600 -0.711 0.000 1.112 8 S CA -0.032 57.836 58.200 -0.554 0.000 0.943 8 S CB 2.005 64.659 63.200 -0.911 0.000 1.269 8 S HN 0.932 nan 8.310 nan 0.000 0.558 9 G N -0.445 107.764 108.800 -0.985 0.000 2.347 9 G HA2 0.243 4.196 3.960 -0.011 0.000 0.321 9 G HA3 0.243 4.196 3.960 -0.011 0.000 0.321 9 G C -0.978 173.759 174.900 -0.271 0.000 1.412 9 G CA -0.238 44.212 45.100 -1.083 0.000 0.990 9 G HN 0.965 nan 8.290 nan 0.000 0.637 10 V N 0.058 119.904 119.914 -0.112 0.000 3.139 10 V HA 0.517 4.630 4.120 -0.011 0.000 0.307 10 V C 1.667 177.740 176.094 -0.034 0.000 1.095 10 V CA 1.054 63.247 62.300 -0.178 0.000 1.160 10 V CB 1.424 32.915 31.823 -0.553 0.000 1.003 10 V HN 1.573 nan 8.190 nan 0.000 0.489 11 T N 4.222 118.782 114.554 0.009 0.000 2.939 11 T HA -0.007 4.337 4.350 -0.011 0.000 0.319 11 T C 0.712 175.458 174.700 0.075 0.000 1.082 11 T CA 1.165 63.300 62.100 0.057 0.000 1.133 11 T CB -0.732 68.177 68.868 0.069 0.000 1.019 11 T HN 1.106 nan 8.240 nan 0.000 0.548 12 N N 1.423 120.171 118.700 0.080 0.000 2.735 12 N HA -0.185 4.549 4.740 -0.011 0.000 0.248 12 N C 0.659 176.191 175.510 0.037 0.000 1.083 12 N CA 1.036 54.121 53.050 0.059 0.000 0.703 12 N CB -1.325 37.201 38.487 0.066 0.000 1.005 12 N HN 0.643 nan 8.380 nan 0.000 0.550 13 S N -2.159 113.558 115.700 0.029 0.000 2.540 13 S HA 0.472 4.936 4.470 -0.011 0.000 0.218 13 S C 1.392 176.006 174.600 0.024 0.000 0.977 13 S CA 0.266 58.481 58.200 0.026 0.000 0.918 13 S CB 0.998 64.207 63.200 0.015 0.000 0.806 13 S HN 1.068 nan 8.310 nan 0.000 0.496 14 G N 1.837 110.649 108.800 0.021 0.000 2.140 14 G HA2 -0.241 3.712 3.960 -0.011 0.000 0.211 14 G HA3 -0.241 3.712 3.960 -0.011 0.000 0.211 14 G C 0.613 175.528 174.900 0.025 0.000 1.013 14 G CA 0.275 45.388 45.100 0.022 0.000 0.705 14 G HN 0.481 nan 8.290 nan 0.000 0.508 15 K N -0.505 119.907 120.400 0.020 0.000 2.026 15 K HA -0.056 4.257 4.320 -0.011 0.000 0.208 15 K C 2.572 179.193 176.600 0.036 0.000 1.048 15 K CA 1.856 58.155 56.287 0.021 0.000 0.929 15 K CB -0.264 32.239 32.500 0.005 0.000 0.713 15 K HN 0.348 nan 8.250 nan 0.000 0.439 16 T N 0.695 115.270 114.554 0.035 0.000 2.777 16 T HA -0.097 4.246 4.350 -0.011 0.000 0.266 16 T C 1.962 176.682 174.700 0.034 0.000 1.040 16 T CA 1.605 63.728 62.100 0.038 0.000 1.141 16 T CB -0.319 68.568 68.868 0.031 0.000 0.868 16 T HN 0.246 nan 8.240 nan 0.000 0.444 17 T N 2.536 117.106 114.554 0.026 0.000 2.746 17 T HA -0.050 4.293 4.350 -0.011 0.000 0.267 17 T C 1.899 176.624 174.700 0.042 0.000 1.039 17 T CA 0.910 63.024 62.100 0.023 0.000 1.142 17 T CB -0.472 68.405 68.868 0.015 0.000 0.866 17 T HN 0.127 nan 8.240 nan 0.000 0.444 18 L N 1.582 122.839 121.223 0.058 0.000 2.017 18 L HA 0.049 4.382 4.340 -0.011 0.000 0.208 18 L C 2.631 179.566 176.870 0.108 0.000 1.073 18 L CA 2.004 56.898 54.840 0.090 0.000 0.745 18 L CB -1.181 40.919 42.059 0.069 0.000 0.894 18 L HN 0.222 nan 8.230 nan 0.000 0.432 19 A N -0.400 122.471 122.820 0.086 0.000 1.892 19 A HA -0.302 4.011 4.320 -0.011 0.000 0.218 19 A C 2.360 179.998 177.584 0.089 0.000 1.188 19 A CA 2.405 54.498 52.037 0.094 0.000 0.631 19 A CB -0.638 18.408 19.000 0.076 0.000 0.822 19 A HN 0.555 nan 8.150 nan 0.000 0.447 20 K N -0.649 119.786 120.400 0.059 0.000 2.057 20 K HA -0.109 4.204 4.320 -0.011 0.000 0.206 20 K C 1.792 178.404 176.600 0.019 0.000 1.050 20 K CA 1.327 57.633 56.287 0.032 0.000 0.935 20 K CB -0.216 32.290 32.500 0.010 0.000 0.715 20 K HN 0.420 nan 8.250 nan 0.000 0.439 21 N N 1.087 119.801 118.700 0.022 0.000 2.142 21 N HA -0.100 4.634 4.740 -0.011 0.000 0.186 21 N C 1.864 177.435 175.510 0.101 0.000 1.023 21 N CA 0.975 53.991 53.050 -0.057 0.000 0.852 21 N CB -0.218 38.190 38.487 -0.131 0.000 0.998 21 N HN 0.108 nan 8.380 nan 0.000 0.424 22 L N 1.126 122.527 121.223 0.296 0.000 2.017 22 L HA -0.185 4.148 4.340 -0.011 0.000 0.208 22 L C 2.645 179.694 176.870 0.298 0.000 1.073 22 L CA 1.219 56.318 54.840 0.432 0.000 0.745 22 L CB -0.471 41.781 42.059 0.320 0.000 0.894 22 L HN 0.246 nan 8.230 nan 0.000 0.432 23 Q N 0.619 120.519 119.800 0.167 0.000 2.096 23 Q HA -0.256 4.077 4.340 -0.011 0.000 0.204 23 Q C 2.083 178.108 176.000 0.041 0.000 0.982 23 Q CA 1.634 57.502 55.803 0.108 0.000 0.850 23 Q CB 0.050 28.831 28.738 0.072 0.000 0.901 23 Q HN 0.396 nan 8.270 nan 0.000 0.422 24 K N -0.842 119.526 120.400 -0.053 0.000 2.360 24 K HA -0.167 4.146 4.320 -0.011 0.000 0.201 24 K C 0.671 176.999 176.600 -0.452 0.000 1.046 24 K CA 1.291 57.412 56.287 -0.276 0.000 0.940 24 K CB 0.006 32.236 32.500 -0.449 0.000 0.748 24 K HN 0.448 nan 8.250 nan 0.000 0.465 25 H N -1.277 117.818 119.070 0.043 0.000 2.674 25 H HA 0.289 4.838 4.556 -0.012 0.000 0.274 25 H C -0.763 174.696 175.328 0.217 0.000 1.121 25 H CA -0.237 55.864 56.048 0.089 0.000 1.132 25 H CB 0.566 30.368 29.762 0.067 0.000 1.606 25 H HN -0.113 nan 8.280 nan 0.000 0.558 26 L N 2.405 123.775 121.223 0.245 0.000 2.386 26 L HA 0.445 4.778 4.340 -0.011 0.000 0.271 26 L C -2.396 174.559 176.870 0.142 0.000 0.993 26 L CA -2.215 52.759 54.840 0.222 0.000 0.819 26 L CB 2.375 44.565 42.059 0.219 0.000 1.294 26 L HN -0.029 nan 8.230 nan 0.000 0.414 27 P HA 0.100 nan 4.420 nan 0.000 0.278 27 P C -0.318 177.053 177.300 0.117 0.000 1.238 27 P CA -0.212 62.948 63.100 0.100 0.000 0.794 27 P CB 0.859 32.610 31.700 0.085 0.000 0.955 28 N N 0.086 118.855 118.700 0.114 0.000 2.714 28 N HA -0.183 4.550 4.740 -0.011 0.000 0.253 28 N C -1.245 174.394 175.510 0.215 0.000 1.024 28 N CA 0.373 53.511 53.050 0.147 0.000 0.726 28 N CB -1.654 36.910 38.487 0.128 0.000 0.908 28 N HN 0.558 nan 8.380 nan 0.000 0.542 29 C N 0.994 120.407 119.300 0.189 0.000 2.345 29 C HA 0.803 5.256 4.460 -0.011 0.000 0.323 29 C C 0.426 175.517 174.990 0.170 0.000 1.276 29 C CA -0.276 58.857 59.018 0.191 0.000 1.543 29 C CB 0.638 28.467 27.740 0.149 0.000 2.211 29 C HN 0.517 nan 8.230 nan 0.000 0.493 30 S N 2.813 118.602 115.700 0.148 0.000 2.704 30 S HA 0.829 5.292 4.470 -0.011 0.000 0.305 30 S C -0.986 173.587 174.600 -0.045 0.000 1.107 30 S CA -0.561 57.685 58.200 0.077 0.000 0.993 30 S CB 1.823 65.114 63.200 0.152 0.000 1.110 30 S HN 0.722 nan 8.310 nan 0.000 0.534 31 V N 2.066 121.976 119.914 -0.007 0.000 2.577 31 V HA 0.498 4.611 4.120 -0.011 0.000 0.303 31 V C -0.874 175.235 176.094 0.024 0.000 1.042 31 V CA -0.470 61.829 62.300 -0.000 0.000 0.872 31 V CB 1.404 33.251 31.823 0.041 0.000 0.998 31 V HN 0.733 nan 8.190 nan 0.000 0.423 32 I N 2.913 123.496 120.570 0.022 0.000 2.404 32 I HA 0.473 4.636 4.170 -0.011 0.000 0.293 32 I C 0.105 176.304 176.117 0.136 0.000 0.992 32 I CA -0.114 61.248 61.300 0.103 0.000 1.149 32 I CB 2.092 40.140 38.000 0.080 0.000 1.315 32 I HN 0.519 nan 8.210 nan 0.000 0.446 33 S N 4.562 120.381 115.700 0.199 0.000 2.433 33 S HA 0.166 4.629 4.470 -0.011 0.000 0.310 33 S C 0.651 175.419 174.600 0.281 0.000 1.097 33 S CA -0.532 57.775 58.200 0.178 0.000 1.103 33 S CB 1.714 64.986 63.200 0.119 0.000 0.992 33 S HN 0.697 nan 8.310 nan 0.000 0.469 34 Q N 2.202 122.128 119.800 0.209 0.000 2.170 34 Q HA -0.176 4.157 4.340 -0.011 0.000 0.203 34 Q C 0.397 176.514 176.000 0.194 0.000 0.976 34 Q CA 1.533 57.462 55.803 0.209 0.000 0.858 34 Q CB 0.026 28.800 28.738 0.059 0.000 0.907 34 Q HN 0.608 nan 8.270 nan 0.000 0.433 35 D N 0.661 121.164 120.400 0.173 0.000 2.351 35 D HA -0.116 4.517 4.640 -0.011 0.000 0.216 35 D C 0.659 177.056 176.300 0.162 0.000 0.968 35 D CA 0.724 54.853 54.000 0.215 0.000 0.899 35 D CB -0.103 40.850 40.800 0.254 0.000 0.907 35 D HN 0.302 nan 8.370 nan 0.000 0.514 36 D N -0.947 119.458 120.400 0.007 0.000 2.363 36 D HA -0.051 4.583 4.640 -0.011 0.000 0.226 36 D C 0.532 176.436 176.300 -0.659 0.000 1.020 36 D CA 0.333 54.131 54.000 -0.336 0.000 0.892 36 D CB -0.015 40.469 40.800 -0.526 0.000 0.900 36 D HN 0.302 nan 8.370 nan 0.000 0.531 37 F N -0.804 119.143 119.950 -0.005 0.000 2.698 37 F HA 0.242 4.763 4.527 -0.011 0.000 0.304 37 F C 0.221 175.995 175.800 -0.043 0.000 1.108 37 F CA -0.761 57.217 58.000 -0.037 0.000 1.263 37 F CB -0.078 38.867 39.000 -0.092 0.000 1.013 37 F HN -0.290 nan 8.300 nan 0.000 0.532 38 F N 1.879 121.934 119.950 0.175 0.000 2.529 38 F HA 0.151 4.677 4.527 -0.001 0.000 0.365 38 F C 1.173 177.069 175.800 0.160 0.000 1.102 38 F CA -0.371 57.748 58.000 0.198 0.000 1.271 38 F CB 0.393 39.518 39.000 0.208 0.000 1.120 38 F HN -0.132 nan 8.300 nan 0.000 0.579 39 K N 4.658 125.278 120.400 0.366 0.000 2.336 39 K HA 0.127 4.440 4.320 -0.011 0.000 0.262 39 K C -2.181 174.558 176.600 0.231 0.000 0.992 39 K CA -1.354 55.073 56.287 0.233 0.000 0.927 39 K CB -0.169 32.433 32.500 0.169 0.000 0.956 39 K HN 0.289 nan 8.250 nan 0.000 0.495 40 P HA -0.074 nan 4.420 nan 0.000 0.269 40 P C 0.159 177.525 177.300 0.111 0.000 1.209 40 P CA 0.233 63.406 63.100 0.122 0.000 0.776 40 P CB 0.658 32.406 31.700 0.081 0.000 0.876 41 E N 1.655 121.924 120.200 0.115 0.000 2.171 41 E HA -0.233 4.110 4.350 -0.011 0.000 0.197 41 E C 1.673 178.287 176.600 0.022 0.000 0.997 41 E CA 1.805 58.259 56.400 0.090 0.000 0.810 41 E CB -0.125 29.640 29.700 0.108 0.000 0.738 41 E HN 0.534 nan 8.360 nan 0.000 0.467 42 S N -0.226 115.492 115.700 0.029 0.000 2.442 42 S HA -0.142 4.321 4.470 -0.011 0.000 0.236 42 S C 1.517 176.121 174.600 0.007 0.000 1.007 42 S CA 1.099 59.308 58.200 0.014 0.000 0.965 42 S CB -0.067 63.145 63.200 0.021 0.000 0.773 42 S HN 0.305 nan 8.310 nan 0.000 0.504 43 E N 0.073 120.281 120.200 0.013 0.000 2.474 43 E HA 0.215 4.558 4.350 -0.011 0.000 0.194 43 E C -0.340 176.248 176.600 -0.019 0.000 1.041 43 E CA -0.193 56.214 56.400 0.012 0.000 0.874 43 E CB 0.243 29.968 29.700 0.040 0.000 0.914 43 E HN 0.487 nan 8.360 nan 0.000 0.498 44 I N 2.627 123.152 120.570 -0.075 0.000 2.371 44 I HA 0.080 4.243 4.170 -0.011 0.000 0.290 44 I C 0.811 176.850 176.117 -0.130 0.000 1.028 44 I CA -0.071 61.120 61.300 -0.182 0.000 1.345 44 I CB 0.610 38.322 38.000 -0.480 0.000 1.407 44 I HN -0.058 nan 8.210 nan 0.000 0.501 45 E N 4.355 124.499 120.200 -0.094 0.000 2.345 45 E HA 0.339 4.682 4.350 -0.011 0.000 0.259 45 E C 0.164 176.730 176.600 -0.057 0.000 1.117 45 E CA -0.202 56.168 56.400 -0.050 0.000 0.913 45 E CB 1.169 30.861 29.700 -0.013 0.000 1.057 45 E HN 0.640 nan 8.360 nan 0.000 0.432 46 T N -1.740 112.800 114.554 -0.023 0.000 2.940 46 T HA 0.426 4.769 4.350 -0.011 0.000 0.288 46 T C -0.181 174.535 174.700 0.027 0.000 1.033 46 T CA -1.038 61.060 62.100 -0.002 0.000 1.033 46 T CB 1.416 70.279 68.868 -0.009 0.000 1.079 46 T HN 0.366 nan 8.240 nan 0.000 0.496 47 D N 0.371 120.809 120.400 0.064 0.000 2.529 47 D HA 0.284 4.917 4.640 -0.011 0.000 0.273 47 D C 1.367 177.700 176.300 0.055 0.000 1.197 47 D CA -0.851 53.199 54.000 0.085 0.000 1.070 47 D CB 0.378 41.272 40.800 0.156 0.000 1.134 47 D HN 0.310 nan 8.370 nan 0.000 0.590 48 K N -0.467 119.968 120.400 0.060 0.000 2.107 48 K HA -0.205 4.108 4.320 -0.011 0.000 0.211 48 K C 1.546 178.147 176.600 0.001 0.000 1.049 48 K CA 2.086 58.394 56.287 0.034 0.000 0.927 48 K CB -1.236 31.293 32.500 0.049 0.000 0.714 48 K HN 0.592 nan 8.250 nan 0.000 0.452 49 N N -1.020 117.678 118.700 -0.002 0.000 2.322 49 N HA 0.188 4.921 4.740 -0.011 0.000 0.194 49 N C 0.807 176.134 175.510 -0.306 0.000 1.126 49 N CA 0.583 53.550 53.050 -0.138 0.000 0.845 49 N CB 0.859 39.267 38.487 -0.131 0.000 0.976 49 N HN 0.471 nan 8.380 nan 0.000 0.475 50 G N 0.125 108.826 108.800 -0.165 0.000 2.160 50 G HA2 -0.288 3.665 3.960 -0.011 0.000 0.251 50 G HA3 -0.288 3.665 3.960 -0.011 0.000 0.251 50 G C -0.336 174.469 174.900 -0.159 0.000 1.008 50 G CA -0.333 44.674 45.100 -0.155 0.000 0.724 50 G HN 0.216 nan 8.290 nan 0.000 0.514 51 F N 0.219 120.196 119.950 0.045 0.000 2.427 51 F HA 0.526 5.043 4.527 -0.017 0.000 0.352 51 F C 1.346 177.134 175.800 -0.020 0.000 1.100 51 F CA -0.915 57.130 58.000 0.075 0.000 1.191 51 F CB 0.827 39.880 39.000 0.088 0.000 1.128 51 F HN -0.002 nan 8.300 nan 0.000 0.533 52 L N 4.069 125.417 121.223 0.208 0.000 2.513 52 L HA 0.038 4.371 4.340 -0.011 0.000 0.272 52 L C 0.445 177.221 176.870 -0.157 0.000 1.187 52 L CA 0.214 55.059 54.840 0.010 0.000 0.895 52 L CB 0.170 42.251 42.059 0.036 0.000 1.147 52 L HN 0.556 nan 8.230 nan 0.000 0.483 53 Q N 3.254 122.916 119.800 -0.232 0.000 2.681 53 Q HA 0.073 4.406 4.340 -0.011 0.000 0.222 53 Q C -0.339 175.659 176.000 -0.004 0.000 1.258 53 Q CA -0.067 55.637 55.803 -0.166 0.000 1.014 53 Q CB 0.380 29.131 28.738 0.023 0.000 1.384 53 Q HN 0.554 nan 8.270 nan 0.000 0.570 54 Y N -0.156 120.287 120.300 0.239 0.000 2.503 54 Y HA 0.004 4.541 4.550 -0.021 0.000 0.278 54 Y C 0.471 176.692 175.900 0.534 0.000 1.111 54 Y CA 0.358 58.653 58.100 0.326 0.000 1.270 54 Y CB 0.790 39.314 38.460 0.107 0.000 1.063 54 Y HN 0.411 nan 8.280 nan 0.000 0.548 55 D N 0.263 121.119 120.400 0.759 0.000 3.072 55 D HA 0.218 4.851 4.640 -0.011 0.000 0.250 55 D C -0.722 175.800 176.300 0.369 0.000 1.304 55 D CA 0.238 54.587 54.000 0.581 0.000 0.861 55 D CB 0.057 40.962 40.800 0.175 0.000 1.062 55 D HN 0.004 nan 8.370 nan 0.000 0.481 56 V N -3.199 116.925 119.914 0.349 0.000 3.114 56 V HA 0.347 4.460 4.120 -0.011 0.000 0.308 56 V C 1.051 177.211 176.094 0.109 0.000 1.168 56 V CA -1.014 61.377 62.300 0.153 0.000 1.015 56 V CB 1.677 33.595 31.823 0.158 0.000 1.050 56 V HN -0.059 nan 8.190 nan 0.000 0.433 57 L N -0.106 121.127 121.223 0.016 0.000 2.191 57 L HA -0.082 4.251 4.340 -0.011 0.000 0.212 57 L C 2.335 179.228 176.870 0.039 0.000 1.103 57 L CA 1.581 56.413 54.840 -0.013 0.000 0.769 57 L CB -0.310 41.760 42.059 0.018 0.000 0.908 57 L HN 0.857 nan 8.230 nan 0.000 0.438 58 E N 0.184 120.430 120.200 0.076 0.000 2.338 58 E HA -0.138 4.205 4.350 -0.011 0.000 0.197 58 E C 2.080 178.739 176.600 0.098 0.000 1.007 58 E CA 0.948 57.395 56.400 0.079 0.000 0.849 58 E CB -0.226 29.518 29.700 0.072 0.000 0.774 58 E HN 0.432 nan 8.360 nan 0.000 0.506 59 A N -0.064 122.850 122.820 0.156 0.000 2.167 59 A HA 0.110 4.423 4.320 -0.011 0.000 0.214 59 A C 0.552 178.305 177.584 0.283 0.000 1.151 59 A CA 0.357 52.546 52.037 0.253 0.000 0.735 59 A CB -0.030 19.242 19.000 0.453 0.000 0.802 59 A HN 0.131 nan 8.150 nan 0.000 0.467 60 L N 0.077 121.367 121.223 0.113 0.000 2.346 60 L HA 0.363 4.696 4.340 -0.011 0.000 0.276 60 L C 0.147 177.023 176.870 0.010 0.000 1.006 60 L CA -0.824 54.014 54.840 -0.003 0.000 0.817 60 L CB 1.485 43.444 42.059 -0.167 0.000 1.272 60 L HN 0.171 nan 8.230 nan 0.000 0.421 68 A N 2.098 124.945 122.820 0.046 0.000 1.902 68 A HA 0.115 4.428 4.320 -0.011 0.000 0.217 68 A C 1.812 179.470 177.584 0.122 0.000 1.181 68 A CA 1.703 53.812 52.037 0.119 0.000 0.623 68 A CB -0.894 18.223 19.000 0.194 0.000 0.818 68 A HN 0.617 nan 8.150 nan 0.000 0.443 69 I N -0.276 120.320 120.570 0.044 0.000 2.179 69 I HA -0.238 3.925 4.170 -0.011 0.000 0.242 69 I C 2.669 178.887 176.117 0.169 0.000 1.088 69 I CA 1.547 62.901 61.300 0.090 0.000 1.357 69 I CB -0.316 37.672 38.000 -0.020 0.000 1.051 69 I HN 0.213 nan 8.210 nan 0.000 0.409 70 S N -0.236 115.518 115.700 0.090 0.000 2.382 70 S HA -0.180 4.283 4.470 -0.011 0.000 0.228 70 S C 2.165 176.817 174.600 0.087 0.000 1.027 70 S CA 1.234 59.479 58.200 0.075 0.000 0.991 70 S CB -0.426 62.794 63.200 0.035 0.000 0.823 70 S HN 0.487 nan 8.310 nan 0.000 0.469 71 C N 0.151 119.517 119.300 0.110 0.000 2.429 71 C HA -0.029 4.424 4.460 -0.011 0.000 0.277 71 C C 1.593 176.656 174.990 0.122 0.000 1.262 71 C CA -0.555 58.527 59.018 0.106 0.000 1.733 71 C CB -1.044 26.770 27.740 0.123 0.000 2.010 71 C HN 0.766 nan 8.230 nan 0.000 0.483 75 S N 0.320 115.934 115.700 -0.143 0.000 2.359 75 S HA -0.109 4.354 4.470 -0.011 0.000 0.224 75 S C 2.055 176.484 174.600 -0.285 0.000 1.035 75 S CA 2.241 60.366 58.200 -0.125 0.000 1.018 75 S CB -0.560 62.567 63.200 -0.121 0.000 0.876 75 S HN 0.527 nan 8.310 nan 0.000 0.448 76 A N 1.544 123.997 122.820 -0.611 0.000 1.948 76 A HA -0.137 4.176 4.320 -0.011 0.000 0.220 76 A C 2.199 179.541 177.584 -0.403 0.000 1.177 76 A CA 1.752 53.398 52.037 -0.651 0.000 0.636 76 A CB -0.706 17.561 19.000 -1.222 0.000 0.815 76 A HN 0.661 nan 8.150 nan 0.000 0.449 77 R N -1.206 119.027 120.500 -0.446 0.000 2.152 77 R HA -0.099 4.234 4.340 -0.011 0.000 0.232 77 R C 1.189 177.179 176.300 -0.517 0.000 1.117 77 R CA 1.379 57.196 56.100 -0.472 0.000 0.981 77 R CB -0.252 29.703 30.300 -0.575 0.000 0.870 77 R HN 0.683 nan 8.270 nan 0.000 0.451 78 H N -1.324 117.677 119.070 -0.114 0.000 2.586 78 H HA 0.151 4.700 4.556 -0.012 0.000 0.273 78 H C 1.584 176.873 175.328 -0.065 0.000 0.997 78 H CA 0.644 56.647 56.048 -0.075 0.000 1.177 78 H CB 0.621 30.343 29.762 -0.065 0.000 1.471 78 H HN 0.200 nan 8.280 nan 0.000 0.538 79 S N 0.024 115.709 115.700 -0.026 0.000 2.527 79 S HA 0.073 4.536 4.470 -0.011 0.000 0.222 79 S C 0.794 175.396 174.600 0.003 0.000 0.985 79 S CA -0.157 58.036 58.200 -0.011 0.000 0.921 79 S CB -0.067 63.107 63.200 -0.043 0.000 0.772 79 S HN -0.037 nan 8.310 nan 0.000 0.529 80 V N 1.938 121.849 119.914 -0.005 0.000 2.443 80 V HA 0.471 4.585 4.120 -0.011 0.000 0.293 80 V C -0.149 175.950 176.094 0.008 0.000 1.021 80 V CA -0.960 61.343 62.300 0.004 0.000 0.848 80 V CB 1.538 33.360 31.823 -0.001 0.000 0.998 80 V HN 0.244 nan 8.190 nan 0.000 0.424 81 V N 4.655 124.578 119.914 0.015 0.000 2.715 81 V HA 0.326 4.439 4.120 -0.011 0.000 0.299 81 V C 0.946 177.047 176.094 0.012 0.000 1.054 81 V CA 0.503 62.814 62.300 0.017 0.000 1.077 81 V CB 1.920 33.753 31.823 0.017 0.000 0.972 81 V HN 1.038 nan 8.190 nan 0.000 0.484 82 S N 4.503 120.210 115.700 0.012 0.000 2.549 82 S HA 0.492 4.955 4.470 -0.011 0.000 0.283 82 S C 0.233 174.838 174.600 0.008 0.000 1.320 82 S CA 0.346 58.551 58.200 0.008 0.000 1.058 82 S CB 0.247 63.452 63.200 0.008 0.000 0.882 82 S HN 1.252 nan 8.310 nan 0.000 0.498 83 T N 1.852 116.410 114.554 0.006 0.000 2.631 83 T HA 0.367 4.710 4.350 -0.011 0.000 0.261 83 T C -0.958 173.746 174.700 0.006 0.000 1.109 83 T CA -0.836 61.268 62.100 0.007 0.000 1.180 83 T CB -0.269 68.604 68.868 0.008 0.000 1.756 83 T HN 0.510 nan 8.240 nan 0.000 0.443 84 D N 1.222 121.625 120.400 0.006 0.000 2.384 84 D HA 0.440 5.073 4.640 -0.011 0.000 0.244 84 D C -0.030 176.274 176.300 0.006 0.000 1.251 84 D CA -0.100 53.903 54.000 0.006 0.000 0.961 84 D CB 0.676 41.480 40.800 0.006 0.000 1.116 84 D HN 0.484 nan 8.370 nan 0.000 0.484 90 E N 3.822 124.039 120.200 0.027 0.000 2.044 90 E HA 0.303 4.646 4.350 -0.011 0.000 0.282 90 E C -0.512 176.117 176.600 0.047 0.000 1.031 90 E CA -0.203 56.218 56.400 0.036 0.000 0.824 90 E CB 0.858 30.578 29.700 0.034 0.000 1.076 90 E HN 0.288 nan 8.360 nan 0.000 0.395 91 I N 5.620 126.229 120.570 0.067 0.000 2.304 91 I HA 0.213 4.376 4.170 -0.011 0.000 0.291 91 I C -2.108 174.102 176.117 0.154 0.000 1.018 91 I CA -2.273 59.089 61.300 0.103 0.000 1.260 91 I CB 0.828 38.904 38.000 0.128 0.000 1.390 91 I HN 0.208 nan 8.210 nan 0.000 0.475 92 P HA 0.173 nan 4.420 nan 0.000 0.266 92 P C -0.735 176.855 177.300 0.484 0.000 1.195 92 P CA 0.197 63.466 63.100 0.282 0.000 0.768 92 P CB 0.532 32.323 31.700 0.153 0.000 0.838 93 I N 2.717 123.580 120.570 0.488 0.000 2.433 93 I HA 0.395 4.558 4.170 -0.011 0.000 0.292 93 I C -0.442 175.753 176.117 0.129 0.000 1.001 93 I CA -0.938 60.576 61.300 0.357 0.000 1.119 93 I CB 1.647 39.792 38.000 0.242 0.000 1.289 93 I HN 0.144 nan 8.210 nan 0.000 0.438 94 L N 7.789 128.831 121.223 -0.302 0.000 2.362 94 L HA 0.627 4.960 4.340 -0.011 0.000 0.275 94 L C -1.038 175.691 176.870 -0.234 0.000 0.998 94 L CA -0.165 54.235 54.840 -0.734 0.000 0.820 94 L CB 1.529 42.606 42.059 -1.636 0.000 1.270 94 L HN 0.415 nan 8.230 nan 0.000 0.415 95 I N 6.183 126.676 120.570 -0.128 0.000 2.339 95 I HA 0.398 4.561 4.170 -0.011 0.000 0.290 95 I C -0.587 175.548 176.117 0.030 0.000 0.994 95 I CA -0.324 60.999 61.300 0.038 0.000 1.191 95 I CB 1.387 39.443 38.000 0.093 0.000 1.343 95 I HN 0.490 nan 8.210 nan 0.000 0.458 96 I N 6.591 127.242 120.570 0.134 0.000 2.330 96 I HA 0.257 4.421 4.170 -0.011 0.000 0.289 96 I C -0.388 175.808 176.117 0.131 0.000 1.001 96 I CA -0.512 60.879 61.300 0.153 0.000 1.193 96 I CB 1.347 39.520 38.000 0.289 0.000 1.345 96 I HN 0.576 nan 8.210 nan 0.000 0.461 97 E N 5.507 125.756 120.200 0.081 0.000 2.222 97 E HA 0.905 5.249 4.350 -0.011 0.000 0.267 97 E C -0.554 176.065 176.600 0.031 0.000 0.884 97 E CA -0.807 55.617 56.400 0.039 0.000 0.764 97 E CB 2.225 31.957 29.700 0.053 0.000 1.169 97 E HN 0.719 nan 8.360 nan 0.000 0.413 98 G N 1.463 110.249 108.800 -0.023 0.000 2.404 98 G HA2 0.234 4.187 3.960 -0.011 0.000 0.298 98 G HA3 0.234 4.187 3.960 -0.011 0.000 0.298 98 G C -0.397 174.488 174.900 -0.026 0.000 1.577 98 G CA -0.505 44.615 45.100 0.033 0.000 0.847 98 G HN 0.740 nan 8.290 nan 0.000 0.598 99 F N -0.189 119.690 119.950 -0.119 0.000 2.546 99 F HA 0.456 4.979 4.527 -0.007 0.000 0.298 99 F C 0.763 176.408 175.800 -0.259 0.000 1.120 99 F CA 0.499 58.423 58.000 -0.126 0.000 1.456 99 F CB 0.244 39.223 39.000 -0.035 0.000 1.088 99 F HN 0.254 nan 8.300 nan 0.000 0.572 100 L N 1.260 121.903 121.223 -0.967 0.000 2.527 100 L HA 0.376 4.710 4.340 -0.011 0.000 0.261 100 L C -0.228 176.319 176.870 -0.539 0.000 1.534 100 L CA -0.001 54.128 54.840 -1.185 0.000 0.757 100 L CB 0.784 41.832 42.059 -1.685 0.000 0.999 100 L HN 0.203 nan 8.230 nan 0.000 0.517 101 L N -0.572 120.469 121.223 -0.303 0.000 2.425 101 L HA 0.201 4.534 4.340 -0.011 0.000 0.215 101 L C 0.915 178.012 176.870 0.379 0.000 1.065 101 L CA 0.400 55.204 54.840 -0.061 0.000 0.842 101 L CB -0.083 41.764 42.059 -0.354 0.000 1.033 101 L HN 0.272 nan 8.230 nan 0.000 0.474 102 F N 0.849 121.055 119.950 0.426 0.000 2.732 102 F HA 0.073 4.594 4.527 -0.010 0.000 0.303 102 F C 1.557 177.641 175.800 0.474 0.000 1.110 102 F CA -0.300 57.987 58.000 0.479 0.000 1.355 102 F CB -0.694 38.437 39.000 0.219 0.000 1.081 102 F HN 0.285 nan 8.300 nan 0.000 0.565 103 N N -1.366 117.708 118.700 0.624 0.000 2.187 103 N HA -0.052 4.681 4.740 -0.011 0.000 0.212 103 N C -0.350 175.382 175.510 0.371 0.000 1.152 103 N CA -0.183 53.121 53.050 0.424 0.000 0.872 103 N CB -0.597 38.115 38.487 0.375 0.000 1.025 103 N HN 0.168 nan 8.380 nan 0.000 0.514 104 Y N 2.579 123.047 120.300 0.280 0.000 2.535 104 Y HA 0.326 4.870 4.550 -0.010 0.000 0.349 104 Y C 1.092 177.105 175.900 0.188 0.000 0.992 104 Y CA -0.834 57.373 58.100 0.179 0.000 1.248 104 Y CB 0.816 39.355 38.460 0.132 0.000 1.124 104 Y HN -0.230 nan 8.280 nan 0.000 0.520 105 K N 5.010 125.291 120.400 -0.197 0.000 2.097 105 K HA -0.061 4.252 4.320 -0.011 0.000 0.206 105 K C -0.843 175.590 176.600 -0.277 0.000 1.049 105 K CA 1.185 57.384 56.287 -0.146 0.000 0.933 105 K CB -1.314 31.125 32.500 -0.102 0.000 0.717 105 K HN 0.530 nan 8.250 nan 0.000 0.442 106 P HA -0.104 nan 4.420 nan 0.000 0.218 106 P C 0.990 178.133 177.300 -0.261 0.000 1.146 106 P CA 1.045 63.909 63.100 -0.393 0.000 0.813 106 P CB 0.047 31.461 31.700 -0.478 0.000 0.778 107 L N -0.661 120.445 121.223 -0.195 0.000 2.628 107 L HA 0.046 4.379 4.340 -0.011 0.000 0.229 107 L C 1.626 178.245 176.870 -0.419 0.000 1.137 107 L CA 0.151 54.836 54.840 -0.259 0.000 0.909 107 L CB -0.612 41.408 42.059 -0.065 0.000 1.137 107 L HN 0.043 nan 8.230 nan 0.000 0.470 108 D N -0.591 119.654 120.400 -0.259 0.000 2.221 108 D HA -0.206 4.427 4.640 -0.011 0.000 0.204 108 D C 1.574 177.491 176.300 -0.639 0.000 0.982 108 D CA 1.756 55.517 54.000 -0.399 0.000 0.857 108 D CB -0.349 40.433 40.800 -0.029 0.000 0.934 108 D HN 0.313 nan 8.370 nan 0.000 0.475 109 T N -2.772 111.490 114.554 -0.486 0.000 3.105 109 T HA 0.256 4.599 4.350 -0.011 0.000 0.253 109 T C 1.816 176.207 174.700 -0.516 0.000 1.047 109 T CA -0.450 61.392 62.100 -0.430 0.000 0.944 109 T CB -0.374 68.338 68.868 -0.259 0.000 1.016 109 T HN 0.195 nan 8.240 nan 0.000 0.544 110 I N -0.129 119.972 120.570 -0.782 0.000 2.716 110 I HA 0.228 4.391 4.170 -0.011 0.000 0.259 110 I C -0.100 175.569 176.117 -0.746 0.000 1.172 110 I CA -0.205 60.615 61.300 -0.799 0.000 1.478 110 I CB 0.273 37.685 38.000 -0.979 0.000 1.104 110 I HN 0.308 nan 8.210 nan 0.000 0.439 111 W N 1.566 122.596 121.300 -0.450 0.000 2.419 111 W HA 0.189 4.842 4.660 -0.012 0.000 0.312 111 W C 1.019 177.287 176.519 -0.418 0.000 1.323 111 W CA -0.600 56.495 57.345 -0.418 0.000 1.293 111 W CB -0.062 29.084 29.460 -0.523 0.000 1.324 111 W HN -0.023 nan 8.180 nan 0.000 0.512 112 N N 1.412 119.945 118.700 -0.279 0.000 2.395 112 N HA 0.011 4.744 4.740 -0.011 0.000 0.175 112 N C 0.565 175.908 175.510 -0.279 0.000 1.029 112 N CA 0.505 53.257 53.050 -0.497 0.000 0.897 112 N CB 0.091 37.802 38.487 -1.294 0.000 0.991 112 N HN 0.064 nan 8.380 nan 0.000 0.441 113 R N -0.176 120.252 120.500 -0.119 0.000 2.740 113 R HA 0.499 4.832 4.340 -0.011 0.000 0.273 113 R C -1.617 174.597 176.300 -0.142 0.000 0.998 113 R CA -0.709 55.355 56.100 -0.060 0.000 0.900 113 R CB 1.924 32.298 30.300 0.124 0.000 1.223 113 R HN -0.138 nan 8.270 nan 0.000 0.466 114 S N 1.970 117.426 115.700 -0.407 0.000 2.614 114 S HA 0.640 5.103 4.470 -0.011 0.000 0.288 114 S C -1.541 172.724 174.600 -0.559 0.000 1.137 114 S CA -0.584 57.391 58.200 -0.374 0.000 0.992 114 S CB 1.179 64.085 63.200 -0.489 0.000 1.026 114 S HN 0.371 nan 8.310 nan 0.000 0.486 115 Y N 1.233 121.632 120.300 0.164 0.000 2.485 115 Y HA 0.689 5.232 4.550 -0.012 0.000 0.345 115 Y C -0.759 175.281 175.900 0.234 0.000 0.998 115 Y CA -1.197 56.982 58.100 0.131 0.000 1.059 115 Y CB 1.388 39.913 38.460 0.108 0.000 1.234 115 Y HN 0.687 nan 8.280 nan 0.000 0.461 116 F N 3.633 123.661 119.950 0.129 0.000 2.612 116 F HA 0.548 5.068 4.527 -0.011 0.000 0.332 116 F C -1.586 174.314 175.800 0.168 0.000 1.167 116 F CA -0.775 57.284 58.000 0.098 0.000 0.970 116 F CB 0.813 39.740 39.000 -0.123 0.000 1.234 116 F HN 0.361 nan 8.300 nan 0.000 0.453 117 L N 5.307 126.480 121.223 -0.082 0.000 2.319 117 L HA 0.433 4.766 4.340 -0.011 0.000 0.280 117 L C 0.218 177.176 176.870 0.147 0.000 1.099 117 L CA -0.307 54.571 54.840 0.063 0.000 0.828 117 L CB 1.310 43.367 42.059 -0.003 0.000 1.150 117 L HN 0.681 nan 8.230 nan 0.000 0.442 118 T N 2.094 116.824 114.554 0.294 0.000 2.856 118 T HA 0.769 5.112 4.350 -0.011 0.000 0.283 118 T C -0.495 174.351 174.700 0.243 0.000 1.008 118 T CA -0.673 61.643 62.100 0.360 0.000 0.997 118 T CB 1.630 70.762 68.868 0.440 0.000 0.992 118 T HN 0.344 nan 8.240 nan 0.000 0.454 119 I N 3.021 123.739 120.570 0.248 0.000 2.656 119 I HA 0.394 4.557 4.170 -0.011 0.000 0.292 119 I C -2.535 173.754 176.117 0.286 0.000 1.144 119 I CA -2.589 58.831 61.300 0.200 0.000 1.038 119 I CB 2.654 40.732 38.000 0.129 0.000 1.244 119 I HN 0.480 nan 8.210 nan 0.000 0.420 120 P HA 0.099 nan 4.420 nan 0.000 0.274 120 P C 0.439 177.809 177.300 0.116 0.000 1.246 120 P CA -0.180 63.079 63.100 0.264 0.000 0.795 120 P CB 0.748 32.551 31.700 0.170 0.000 1.006 121 Y N 1.302 121.495 120.300 -0.179 0.000 2.030 121 Y HA -0.338 4.205 4.550 -0.012 0.000 0.272 121 Y C 2.040 177.698 175.900 -0.404 0.000 1.185 121 Y CA 2.106 59.757 58.100 -0.748 0.000 1.120 121 Y CB -0.374 37.623 38.460 -0.771 0.000 0.955 121 Y HN 0.316 nan 8.280 nan 0.000 0.495 122 E N -0.006 120.043 120.200 -0.251 0.000 2.051 122 E HA -0.244 4.099 4.350 -0.011 0.000 0.192 122 E C 2.150 178.549 176.600 -0.335 0.000 0.991 122 E CA 1.654 57.862 56.400 -0.320 0.000 0.799 122 E CB -0.432 29.226 29.700 -0.069 0.000 0.748 122 E HN 0.599 nan 8.360 nan 0.000 0.449 123 E N 0.737 120.822 120.200 -0.192 0.000 2.106 123 E HA -0.123 4.220 4.350 -0.011 0.000 0.192 123 E C 2.170 178.658 176.600 -0.186 0.000 0.984 123 E CA 0.971 57.283 56.400 -0.148 0.000 0.806 123 E CB -0.570 29.096 29.700 -0.056 0.000 0.750 123 E HN 0.210 nan 8.360 nan 0.000 0.458 124 C N 0.648 119.840 119.300 -0.178 0.000 2.413 124 C HA -0.109 4.344 4.460 -0.011 0.000 0.276 124 C C 2.631 177.376 174.990 -0.408 0.000 1.236 124 C CA 1.667 60.615 59.018 -0.116 0.000 1.735 124 C CB -0.991 26.834 27.740 0.142 0.000 2.031 124 C HN 0.562 nan 8.230 nan 0.000 0.474 125 K N 0.165 120.015 120.400 -0.916 0.000 2.032 125 K HA -0.226 4.087 4.320 -0.011 0.000 0.209 125 K C 2.557 178.720 176.600 -0.729 0.000 1.048 125 K CA 1.748 57.145 56.287 -1.483 0.000 0.927 125 K CB -0.454 31.161 32.500 -1.474 0.000 0.712 125 K HN 0.542 nan 8.250 nan 0.000 0.441 126 R N 0.585 120.803 120.500 -0.470 0.000 2.080 126 R HA -0.134 4.199 4.340 -0.011 0.000 0.236 126 R C 2.313 178.494 176.300 -0.199 0.000 1.137 126 R CA 1.729 57.663 56.100 -0.276 0.000 0.943 126 R CB -0.100 30.081 30.300 -0.198 0.000 0.846 126 R HN 0.204 nan 8.270 nan 0.000 0.431 127 R N -0.241 120.156 120.500 -0.171 0.000 2.081 127 R HA -0.166 4.167 4.340 -0.011 0.000 0.235 127 R C 2.455 178.717 176.300 -0.064 0.000 1.131 127 R CA 1.709 57.752 56.100 -0.095 0.000 0.960 127 R CB -0.362 29.903 30.300 -0.057 0.000 0.856 127 R HN 0.126 nan 8.270 nan 0.000 0.436 128 R N 1.271 121.719 120.500 -0.088 0.000 2.091 128 R HA -0.122 4.211 4.340 -0.011 0.000 0.238 128 R C 2.222 178.554 176.300 0.054 0.000 1.136 128 R CA 2.161 58.285 56.100 0.039 0.000 0.959 128 R CB -0.363 29.943 30.300 0.010 0.000 0.856 128 R HN 0.274 nan 8.270 nan 0.000 0.437 129 S N -1.283 114.377 115.700 -0.068 0.000 2.447 129 S HA -0.137 4.326 4.470 -0.011 0.000 0.233 129 S C 1.845 176.429 174.600 -0.025 0.000 1.006 129 S CA 1.240 59.416 58.200 -0.040 0.000 0.957 129 S CB -0.693 62.449 63.200 -0.096 0.000 0.773 129 S HN 0.599 nan 8.310 nan 0.000 0.507 130 T N -1.061 113.469 114.554 -0.041 0.000 3.067 130 T HA 0.151 4.494 4.350 -0.011 0.000 0.261 130 T C 0.783 175.446 174.700 -0.061 0.000 1.110 130 T CA -0.165 61.906 62.100 -0.049 0.000 1.113 130 T CB -0.275 68.560 68.868 -0.055 0.000 0.917 130 T HN 0.415 nan 8.240 nan 0.000 0.499 131 R N 0.589 121.052 120.500 -0.061 0.000 2.486 131 R HA 0.569 4.902 4.340 -0.011 0.000 0.286 131 R C -1.379 174.804 176.300 -0.195 0.000 0.999 131 R CA -0.608 55.385 56.100 -0.179 0.000 0.993 131 R CB 1.272 31.395 30.300 -0.295 0.000 1.084 131 R HN 0.105 nan 8.270 nan 0.000 0.487 132 V N 4.747 124.489 119.914 -0.286 0.000 2.398 132 V HA 0.334 4.447 4.120 -0.011 0.000 0.286 132 V C -0.883 174.995 176.094 -0.360 0.000 1.026 132 V CA -0.463 61.716 62.300 -0.201 0.000 0.868 132 V CB 1.042 32.789 31.823 -0.126 0.000 0.982 132 V HN 0.657 nan 8.190 nan 0.000 0.443 133 Y N 1.891 122.128 120.300 -0.106 0.000 2.534 133 Y HA 0.673 5.211 4.550 -0.020 0.000 0.329 133 Y C 0.521 176.323 175.900 -0.163 0.000 1.154 133 Y CA -0.598 57.409 58.100 -0.155 0.000 1.192 133 Y CB 1.680 40.023 38.460 -0.194 0.000 1.275 133 Y HN 0.550 nan 8.280 nan 0.000 0.491 134 Q N 2.223 122.006 119.800 -0.029 0.000 2.394 134 Q HA 0.522 4.855 4.340 -0.011 0.000 0.261 134 Q C -2.807 173.101 176.000 -0.152 0.000 1.023 134 Q CA -2.036 53.718 55.803 -0.081 0.000 0.720 134 Q CB 0.041 28.735 28.738 -0.075 0.000 1.241 134 Q HN 0.516 nan 8.270 nan 0.000 0.483 135 P HA 0.467 nan 4.420 nan 0.000 0.274 135 P C -2.684 174.554 177.300 -0.103 0.000 1.246 135 P CA -1.396 61.646 63.100 -0.096 0.000 0.795 135 P CB 0.630 32.285 31.700 -0.075 0.000 1.006 136 P HA 0.068 nan 4.420 nan 0.000 0.271 136 P C -0.462 176.783 177.300 -0.092 0.000 1.216 136 P CA -0.021 63.062 63.100 -0.028 0.000 0.776 136 P CB 0.425 32.116 31.700 -0.015 0.000 0.881 137 D N 0.849 121.212 120.400 -0.062 0.000 2.531 137 D HA 0.014 4.647 4.640 -0.011 0.000 0.239 137 D C 0.957 177.232 176.300 -0.042 0.000 1.144 137 D CA 0.707 54.630 54.000 -0.129 0.000 0.869 137 D CB 0.252 41.078 40.800 0.043 0.000 1.160 137 D HN 0.309 nan 8.370 nan 0.000 0.484 138 S N 2.914 118.582 115.700 -0.053 0.000 2.593 138 S HA 0.394 4.857 4.470 -0.011 0.000 0.269 138 S C -2.465 172.244 174.600 0.181 0.000 1.334 138 S CA -1.244 57.008 58.200 0.086 0.000 1.015 138 S CB 0.887 64.181 63.200 0.157 0.000 0.912 138 S HN 0.085 nan 8.310 nan 0.000 0.541 139 P HA 0.315 nan 4.420 nan 0.000 0.268 139 P C 1.014 178.476 177.300 0.269 0.000 1.205 139 P CA 0.928 64.129 63.100 0.169 0.000 0.771 139 P CB 0.181 31.952 31.700 0.118 0.000 0.858 140 G N 1.172 110.126 108.800 0.258 0.000 2.184 140 G HA2 -0.390 3.564 3.960 -0.011 0.000 0.264 140 G HA3 -0.390 3.564 3.960 -0.011 0.000 0.264 140 G C 0.870 175.925 174.900 0.259 0.000 0.975 140 G CA 0.359 45.636 45.100 0.295 0.000 0.642 140 G HN 0.512 nan 8.290 nan 0.000 0.536 141 Y N 0.009 120.389 120.300 0.132 0.000 2.181 141 Y HA 0.160 4.717 4.550 0.011 0.000 0.288 141 Y C 2.349 178.212 175.900 -0.061 0.000 1.146 141 Y CA 2.090 60.161 58.100 -0.049 0.000 1.164 141 Y CB -0.481 38.014 38.460 0.058 0.000 0.982 141 Y HN 0.345 nan 8.280 nan 0.000 0.515 142 F N 0.805 120.751 119.950 -0.007 0.000 2.084 142 F HA -0.198 4.319 4.527 -0.016 0.000 0.296 142 F C 2.135 177.930 175.800 -0.008 0.000 1.111 142 F CA 2.194 60.169 58.000 -0.041 0.000 1.224 142 F CB -0.422 38.573 39.000 -0.009 0.000 0.991 142 F HN -0.024 nan 8.300 nan 0.000 0.471 143 D N -0.208 120.319 120.400 0.212 0.000 2.178 143 D HA -0.088 4.546 4.640 -0.011 0.000 0.202 143 D C 2.344 178.621 176.300 -0.038 0.000 0.974 143 D CA 1.410 55.502 54.000 0.153 0.000 0.841 143 D CB -0.815 40.122 40.800 0.227 0.000 0.953 143 D HN 0.464 nan 8.370 nan 0.000 0.478 144 G N -1.535 107.122 108.800 -0.239 0.000 2.551 144 G HA2 -0.167 3.786 3.960 -0.011 0.000 0.216 144 G HA3 -0.167 3.786 3.960 -0.011 0.000 0.216 144 G C 1.373 175.906 174.900 -0.613 0.000 1.137 144 G CA 0.679 45.481 45.100 -0.497 0.000 0.798 144 G HN 0.324 nan 8.290 nan 0.000 0.536 145 H N -2.039 116.556 119.070 -0.792 0.000 1.855 145 H HA 0.208 4.760 4.556 -0.008 0.000 0.178 145 H C 2.246 177.272 175.328 -0.504 0.000 0.923 145 H CA 0.596 56.238 56.048 -0.677 0.000 0.993 145 H CB 0.034 29.196 29.762 -1.001 0.000 1.078 145 H HN -0.074 nan 8.280 nan 0.000 0.349 146 V N 0.964 120.469 119.914 -0.681 0.000 2.233 146 V HA -0.260 3.853 4.120 -0.011 0.000 0.247 146 V C 2.298 178.137 176.094 -0.425 0.000 1.050 146 V CA 2.230 64.202 62.300 -0.547 0.000 1.010 146 V CB -0.700 30.850 31.823 -0.454 0.000 0.637 146 V HN 0.575 nan 8.190 nan 0.000 0.444 147 W N 1.437 122.300 121.300 -0.729 0.000 2.379 147 W HA -0.010 4.642 4.660 -0.015 0.000 0.307 147 W C -1.173 175.260 176.519 -0.143 0.000 1.200 147 W CA 0.854 57.944 57.345 -0.425 0.000 1.297 147 W CB -1.112 28.102 29.460 -0.410 0.000 1.140 147 W HN 0.285 nan 8.180 nan 0.000 0.507 151 L N 1.032 121.913 121.223 -0.570 0.000 2.042 151 L HA -0.217 4.116 4.340 -0.011 0.000 0.210 151 L C 2.506 179.185 176.870 -0.318 0.000 1.076 151 L CA 2.163 56.691 54.840 -0.521 0.000 0.749 151 L CB -0.746 41.086 42.059 -0.378 0.000 0.893 151 L HN 0.149 nan 8.230 nan 0.000 0.432 152 K N -0.495 119.786 120.400 -0.198 0.000 2.063 152 K HA -0.260 4.053 4.320 -0.011 0.000 0.208 152 K C 2.180 178.747 176.600 -0.054 0.000 1.048 152 K CA 1.580 57.804 56.287 -0.105 0.000 0.928 152 K CB -0.762 31.701 32.500 -0.060 0.000 0.713 152 K HN 0.453 nan 8.250 nan 0.000 0.442 153 Y N 1.669 121.849 120.300 -0.200 0.000 2.128 153 Y HA -0.107 4.437 4.550 -0.010 0.000 0.284 153 Y C 2.224 177.993 175.900 -0.218 0.000 1.154 153 Y CA 1.879 59.884 58.100 -0.158 0.000 1.149 153 Y CB -0.421 37.981 38.460 -0.096 0.000 0.976 153 Y HN 0.112 nan 8.280 nan 0.000 0.505 154 R N 0.450 120.685 120.500 -0.441 0.000 2.091 154 R HA -0.192 4.141 4.340 -0.011 0.000 0.238 154 R C 2.295 178.368 176.300 -0.379 0.000 1.136 154 R CA 1.550 57.311 56.100 -0.565 0.000 0.959 154 R CB -1.116 28.793 30.300 -0.651 0.000 0.856 154 R HN 0.539 nan 8.270 nan 0.000 0.437 155 Q N 1.696 121.333 119.800 -0.272 0.000 2.084 155 Q HA -0.114 4.219 4.340 -0.011 0.000 0.202 155 Q C 0.055 175.961 176.000 -0.157 0.000 0.978 155 Q CA 1.172 56.862 55.803 -0.189 0.000 0.844 155 Q CB 0.035 28.689 28.738 -0.139 0.000 0.898 155 Q HN 0.419 nan 8.270 nan 0.000 0.426 159 D N 0.362 120.661 120.400 -0.169 0.000 2.607 159 D HA 0.453 5.086 4.640 -0.011 0.000 0.318 159 D C -0.923 175.287 176.300 -0.149 0.000 1.212 159 D CA -0.065 53.852 54.000 -0.138 0.000 0.861 159 D CB -0.034 40.708 40.800 -0.096 0.000 1.064 159 D HN 0.451 nan 8.370 nan 0.000 0.500 160 I N 0.271 120.700 120.570 -0.236 0.000 2.783 160 I HA 0.273 4.436 4.170 -0.011 0.000 0.312 160 I C 1.310 177.293 176.117 -0.222 0.000 0.988 160 I CA -0.288 60.810 61.300 -0.337 0.000 1.182 160 I CB 1.650 39.226 38.000 -0.707 0.000 1.368 160 I HN 0.149 nan 8.210 nan 0.000 0.511 161 T N 0.902 115.431 114.554 -0.042 0.000 3.163 161 T HA 0.205 4.548 4.350 -0.011 0.000 0.252 161 T C -0.570 174.298 174.700 0.279 0.000 1.056 161 T CA -0.472 61.714 62.100 0.144 0.000 0.947 161 T CB -0.512 68.487 68.868 0.218 0.000 1.016 161 T HN 0.651 nan 8.240 nan 0.000 0.554 162 W N -0.131 121.116 121.300 -0.089 0.000 3.075 162 W HA 0.736 5.388 4.660 -0.012 0.000 0.334 162 W C -1.406 175.016 176.519 -0.162 0.000 1.243 162 W CA -1.227 56.052 57.345 -0.110 0.000 1.170 162 W CB 0.930 30.333 29.460 -0.096 0.000 1.452 162 W HN -0.177 nan 8.180 nan 0.000 0.572 163 E N 1.292 121.452 120.200 -0.067 0.000 2.313 163 E HA 0.421 4.764 4.350 -0.011 0.000 0.276 163 E C -0.935 175.478 176.600 -0.312 0.000 1.031 163 E CA -0.745 55.540 56.400 -0.192 0.000 0.857 163 E CB 2.038 31.693 29.700 -0.076 0.000 1.040 163 E HN 0.307 nan 8.360 nan 0.000 0.408 164 V N 3.137 122.804 119.914 -0.412 0.000 2.604 164 V HA 0.203 4.316 4.120 -0.011 0.000 0.305 164 V C -0.294 175.560 176.094 -0.400 0.000 1.043 164 V CA -0.905 61.071 62.300 -0.540 0.000 0.888 164 V CB 2.048 33.364 31.823 -0.845 0.000 0.995 164 V HN 0.405 nan 8.190 nan 0.000 0.429 165 V N 5.085 124.811 119.914 -0.312 0.000 2.364 165 V HA 0.355 4.468 4.120 -0.011 0.000 0.272 165 V C -0.704 175.372 176.094 -0.030 0.000 1.036 165 V CA -0.513 61.744 62.300 -0.071 0.000 0.880 165 V CB 0.478 32.341 31.823 0.067 0.000 0.991 165 V HN 0.701 nan 8.190 nan 0.000 0.460 166 Y N 5.360 125.740 120.300 0.134 0.000 2.308 166 Y HA 0.628 5.171 4.550 -0.012 0.000 0.329 166 Y C 0.226 176.239 175.900 0.189 0.000 1.111 166 Y CA -0.441 57.775 58.100 0.194 0.000 1.179 166 Y CB 1.122 39.648 38.460 0.110 0.000 1.201 166 Y HN 0.427 nan 8.280 nan 0.000 0.483 167 L N 2.626 124.063 121.223 0.356 0.000 2.354 167 L HA 0.370 4.704 4.340 -0.011 0.000 0.269 167 L C -0.725 176.276 176.870 0.217 0.000 1.005 167 L CA -1.139 53.844 54.840 0.237 0.000 0.819 167 L CB 1.731 43.903 42.059 0.188 0.000 1.311 167 L HN 0.505 nan 8.230 nan 0.000 0.423 168 D N 1.308 121.802 120.400 0.157 0.000 2.393 168 D HA 0.150 4.783 4.640 -0.011 0.000 0.232 168 D C 1.082 177.448 176.300 0.110 0.000 1.192 168 D CA -0.101 53.980 54.000 0.134 0.000 0.882 168 D CB 1.685 42.547 40.800 0.104 0.000 1.038 168 D HN 0.657 nan 8.370 nan 0.000 0.499 169 G N 2.396 111.266 108.800 0.117 0.000 2.625 169 G HA2 -0.207 3.746 3.960 -0.011 0.000 0.214 169 G HA3 -0.207 3.746 3.960 -0.011 0.000 0.214 169 G C 1.370 176.310 174.900 0.066 0.000 1.132 169 G CA 1.073 46.225 45.100 0.087 0.000 0.782 169 G HN 0.573 nan 8.290 nan 0.000 0.538 170 T N -1.664 112.931 114.554 0.067 0.000 3.118 170 T HA 0.194 4.537 4.350 -0.011 0.000 0.260 170 T C 1.101 175.826 174.700 0.042 0.000 1.139 170 T CA 0.001 62.130 62.100 0.048 0.000 1.085 170 T CB 0.007 68.904 68.868 0.048 0.000 0.934 170 T HN 0.151 nan 8.240 nan 0.000 0.518 171 K N 2.754 123.183 120.400 0.048 0.000 2.380 171 K HA 0.244 4.557 4.320 -0.011 0.000 0.267 171 K C 0.786 177.409 176.600 0.038 0.000 0.990 171 K CA -0.092 56.221 56.287 0.043 0.000 0.946 171 K CB 0.544 33.073 32.500 0.048 0.000 0.937 171 K HN 0.513 nan 8.250 nan 0.000 0.491 172 S N 0.371 116.092 115.700 0.034 0.000 2.576 172 S HA -0.057 4.406 4.470 -0.011 0.000 0.272 172 S C 1.223 175.850 174.600 0.044 0.000 1.352 172 S CA -0.306 57.913 58.200 0.032 0.000 1.021 172 S CB 1.256 64.473 63.200 0.028 0.000 0.887 172 S HN 0.794 nan 8.310 nan 0.000 0.542 173 E N 0.573 120.798 120.200 0.041 0.000 2.070 173 E HA -0.278 4.065 4.350 -0.011 0.000 0.197 173 E C 1.804 178.460 176.600 0.093 0.000 1.004 173 E CA 1.762 58.195 56.400 0.054 0.000 0.805 173 E CB -0.246 29.471 29.700 0.029 0.000 0.744 173 E HN 0.845 nan 8.360 nan 0.000 0.451 174 E N 0.917 121.165 120.200 0.080 0.000 2.106 174 E HA -0.201 4.143 4.350 -0.011 0.000 0.192 174 E C 1.727 178.409 176.600 0.137 0.000 0.984 174 E CA 1.602 58.078 56.400 0.127 0.000 0.806 174 E CB -0.335 29.408 29.700 0.072 0.000 0.750 174 E HN 0.270 nan 8.360 nan 0.000 0.458 175 D N -0.141 120.305 120.400 0.077 0.000 2.092 175 D HA -0.158 4.476 4.640 -0.011 0.000 0.193 175 D C 2.037 178.359 176.300 0.036 0.000 0.994 175 D CA 1.168 55.197 54.000 0.047 0.000 0.828 175 D CB -0.238 40.585 40.800 0.038 0.000 0.963 175 D HN 0.282 nan 8.370 nan 0.000 0.450 176 L N -0.329 120.927 121.223 0.055 0.000 2.017 176 L HA -0.159 4.174 4.340 -0.011 0.000 0.208 176 L C 2.532 179.416 176.870 0.023 0.000 1.073 176 L CA 1.153 56.016 54.840 0.039 0.000 0.745 176 L CB -0.593 41.500 42.059 0.056 0.000 0.894 176 L HN 0.069 nan 8.230 nan 0.000 0.432 177 F N 0.723 120.654 119.950 -0.031 0.000 2.065 177 F HA -0.266 4.254 4.527 -0.012 0.000 0.298 177 F C 2.181 177.963 175.800 -0.030 0.000 1.112 177 F CA 1.678 59.653 58.000 -0.041 0.000 1.212 177 F CB -0.415 38.549 39.000 -0.060 0.000 0.975 177 F HN -0.125 nan 8.300 nan 0.000 0.476 178 L N 0.011 120.999 121.223 -0.392 0.000 2.046 178 L HA -0.244 4.089 4.340 -0.011 0.000 0.208 178 L C 2.724 179.433 176.870 -0.268 0.000 1.077 178 L CA 1.859 56.443 54.840 -0.427 0.000 0.747 178 L CB -0.947 41.030 42.059 -0.138 0.000 0.896 178 L HN 0.340 nan 8.230 nan 0.000 0.432 179 Q N 0.006 119.709 119.800 -0.161 0.000 2.030 179 Q HA -0.204 4.129 4.340 -0.011 0.000 0.204 179 Q C 2.249 178.163 176.000 -0.143 0.000 0.986 179 Q CA 2.242 57.983 55.803 -0.102 0.000 0.843 179 Q CB 0.023 28.733 28.738 -0.046 0.000 0.904 179 Q HN 0.353 nan 8.270 nan 0.000 0.420 180 V N 0.161 119.936 119.914 -0.231 0.000 2.307 180 V HA -0.257 3.856 4.120 -0.011 0.000 0.245 180 V C 2.046 177.971 176.094 -0.281 0.000 1.045 180 V CA 1.989 64.070 62.300 -0.366 0.000 1.024 180 V CB -0.917 30.581 31.823 -0.542 0.000 0.651 180 V HN 0.464 nan 8.190 nan 0.000 0.449 181 Y N 1.331 121.354 120.300 -0.462 0.000 2.128 181 Y HA -0.288 4.255 4.550 -0.012 0.000 0.284 181 Y C 2.561 178.320 175.900 -0.236 0.000 1.154 181 Y CA 2.227 60.082 58.100 -0.408 0.000 1.149 181 Y CB -0.237 37.744 38.460 -0.797 0.000 0.976 181 Y HN 0.356 nan 8.280 nan 0.000 0.505 182 E N -0.387 119.724 120.200 -0.148 0.000 2.097 182 E HA -0.291 4.052 4.350 -0.011 0.000 0.196 182 E C 1.818 178.353 176.600 -0.109 0.000 1.000 182 E CA 1.674 58.009 56.400 -0.109 0.000 0.804 182 E CB -0.278 29.390 29.700 -0.053 0.000 0.740 182 E HN 0.626 nan 8.360 nan 0.000 0.454 183 D N -0.024 120.336 120.400 -0.066 0.000 2.084 183 D HA -0.158 4.475 4.640 -0.011 0.000 0.196 183 D C 1.926 178.229 176.300 0.005 0.000 0.985 183 D CA 0.633 54.647 54.000 0.022 0.000 0.826 183 D CB 0.037 40.930 40.800 0.155 0.000 0.978 183 D HN 0.033 nan 8.370 nan 0.000 0.456 184 L N 1.039 122.239 121.223 -0.038 0.000 2.046 184 L HA -0.035 4.298 4.340 -0.011 0.000 0.208 184 L C 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